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Tb3(DyMn)2

Alexandria ALEX

Alex-ID: agm009767892 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(DyMn)2
Alex-ID
agm009767892
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.52
ų
Cell a
5.9595
Å
Cell b
4.8776
Å
Cell c
7.7890
Å
α angle
71.74
°
β angle
119.81
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyMn)2
Tb
3.00 · 42.9%
Dy
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-40.3769
eV
Raw total energy
-40.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.3660
Total magnetisation
0.9702
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Tb5Dy TbDy5 Mn

Computed at

2024-04-18 22:54:37.046025

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009767892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009767892
data_agm009767892
_cell_length_a     5.95945
_cell_length_b     4.87756
_cell_length_c     7.78904
_cell_angle_alpha  71.73940
_cell_angle_beta   119.80901
_cell_angle_gamma  114.15313
_cell_volume       177.51704
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.01597 0.39313 0.73004 1.00000
  Tb3 Tb 0.98403 0.60687 0.26996 1.00000
  Dy1 Dy 0.60140 0.70595 0.68956 1.00000
  Dy2 Dy 0.39860 0.29405 0.31044 1.00000
  Mn1 Mn 0.79745 0.94952 0.39829 1.00000
  Mn2 Mn 0.20255 0.05048 0.60171 1.00000
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